4-phenyl-3-(piperidin-4-yl)-1-(pyrimidin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567408
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(nn(c1=O)Cc1ncccn1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ncccn2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H20N6O/c25-18-23(13-16-20-9-4-10-21-16)22-17(14-7-11-19-12-8-14)24(18)15-5-2-1-3-6-15/h1-6,9-10,14,19H,7-8,11-13H2
• InChIKey: GQKMCCCQWXWTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-yl)-1-(pyrimidin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-4-yl)-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80102503
• LogD (pH = 7.4): -0.051072292
• Log P: 2.5416346
• 摩尔折射率: 93.9558 cm^3
• 极化性: 35.99097 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4